Figure 7.

Overlay of the active site residues of 4 representative potential energy stable conformations (three of which are part of Figure 5a.) Residues belonging to the same conformation are shown with the same color. At the top of the picture, the active site loop is shown (residues 96–106, its residues 100 and 106 are shown explicitly) The 4 residues at the bottom of the figure are related to each other by a simple translation. However, the important residues His193, Arg106, Gln100 and Asp194 are being pushed by the active site loop (which has a different closed position in each of the 4 conformations), and their geometric arrangement is different in a non-trivial way among the 4 conformations. Transitions between these conformations were seen to always involve partial loop opening. Reprinted with permission from J. Chem. Phys. B. 10.1021/jp207876k 2011